methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate

C34H51N7O2 — CID 140545713

About methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate

methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate (PubChem CID 140545713) has the molecular formula C34H51N7O2 and a molecular weight of 589.83 g/mol. Its IUPAC name is methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate
• PubChem CID: 140545713
• Molecular Formula: C34H51N7O2
• Molecular Weight: 589.83 g/mol
• Exact Mass: 589.41
• IUPAC Name: methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate
• SMILES: CCC(CC)N1CCC2(CCN(CCCn3ccnc3CC(NCc3cccc(CC(=O)OC)c3)c3ncc[nH]3)C2)CC1
• InChI: InChI=1S/C34H51N7O2/c1-4-29(5-2)40-19-11-34(12-20-40)10-18-39(26-34)16-7-17-41-21-15-35-31(41)24-30(33-36-13-14-37-33)38-25-28-9-6-8-27(22-28)23-32(42)43-3/h6,8-9,13-15,21-22,29-30,38H,4-5,7,10-12,16-20,23-26H2,1-3H3,(H,36,37)
• InChIKey: VOPWZQPXJWAAPD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 91.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.83
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate (CID 140545713) is methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate is CCC(CC)N1CCC2(CCN(CCCn3ccnc3CC(NCc3cccc(CC(=O)OC)c3)c3ncc[nH]3)C2)CC1.

What is the InChIKey of methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate?

The InChIKey is VOPWZQPXJWAAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7O2/c1-4-29(5-2)40-19-11-34(12-20-40)10-18-39(26-34)16-7-17-41-21-15-35-31(41)24-30(33-36-13-14-37-33)38-25-28-9-6-8-27(22-28)23-32(42)43-3/h6,8-9,13-15,21-22,29-30,38H,4-5,7,10-12,16-20,23-26H2,1-3H3,(H,36,37).

What are the key properties of methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate?

methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate has a molecular weight of 589.83 g/mol, XLogP of 4.76, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[[1-(1H-imidazol-2-yl)-2-[1-[3-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)propyl]imidazol-2-yl]ethyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 140545713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).